(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl (2E)-3-phenyl-2-propenoate

CAS Registry Number®

55319-39-6

CAS Name

(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl (2E)-3-phenyl-2-propenoate

Molecular Formula

C36H36O10

Molecular Mass

628.66

Cite this Page

(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl (2E)-3-phenyl-2-propenoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=55319-39-6 (retrieved 2024-11-22) (CAS RN: 55319-39-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35-,36-/m1/s1

InChIKey

InChIKey=OTTFLYUONKAFGT-NXHJWBCESA-N

SMILES

C[C@H]1[C@@]23[C@]([C@@]4([C@](C(C)=C)([C@@H]1OC(/C=C/C5=CC=CC=C5)=O)O[C@](O2)(O4)C6=CC=CC=C6)[H])([C@]7([C@](CO)(O7)[C@@H](O)[C@@]8(O)[C@]3(C=C(C)C8=O)[H])[H])[H]

Canonical SMILES

O=C(OC1C(C)C23OC4(OC(C3C5OC5(CO)C(O)C6(O)C(=O)C(=CC62)C)C1(O4)C(=C)C)C=7C=CC=CC7)C=CC=8C=CC=CC8

Other Names for this Substance

  • 2-Propenoic acid, 3-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E)-
  • Daphnetoxin, 12-[(1-oxo-3-phenyl-2-propenyl)oxy]-, [12β(E)]-
  • (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl (2E)-3-phenyl-2-propenoate
  • Gnidicin
  • 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-10-[(1-oxo-3-phenyl-2-propenyl)oxy]-2-phenyl-, [2S-[2α,3aβ,3bβ,3cβ,4aβ,5β,5aβ,8aα,8bα,9α,10β(E),10aβ]]-

CAS INSIGHTSTM
Targeted protein degrader structure, illustration